核磁共振谱图自动相位校正新方法——等密度点连线法

波谱学杂志 ›› 2004, Vol. 21 ›› Issue (4): 445-457.

核磁共振谱图自动相位校正新方法——等密度点连线法

王超，黄颖颖，杨光^*

华东师范大学物理系, 光谱学与波谱学教育部重点实验室，上海 200062

收稿日期:2004-04-09 修回日期:2004-05-25 出版日期:2004-12-05 发布日期:2004-12-05
基金资助:
上海市科委基金(012912059)，上海市教委科研基金(01JG050350)资助项目.

AUTOMATIC PHASE CORRECTION FOR NMR SPECTRA-CONNECTING LINE OF EQUALLY SPACED POINTS(CLESP)

WANG Chao, HUANG Ying-Ying, YANG Guang^*

The Key Laboratory of Education Ministry for Optics and Magnetic Resonance Spectroscopy, Department of Physics, East China Normal University, Shanghai 200062, China

Received:2004-04-09 Revised:2004-05-25 Online:2004-12-05 Published:2004-12-05
Supported by:
上海市科委基金(012912059)，上海市教委科研基金(01JG050350)资助项目.

摘要/Abstract

摘要：

文中提出一种新的基于DISPA圆的自动相位校正方法，该方法利用谱峰两侧在复平面上数据疏密程度相等的点的连线的斜率，求出每个峰的相位角，继而利用多个峰的相角与频率的线性关系得出准确的全谱相位的零级和一级校正值. 该方法不需要使用全部峰点，而且对于存在基线畸变和有重叠峰的谱图都能较好的处理. 该算法不需要迭代计算，实现简单，计算快速准确，已将其成功运用于自行开发的核磁共振数据处理软件ECNMR中.

关键词: 核磁共振, 相位校正, 等密度点连线法, CLESP, DISPA

Abstract:

A novel automatic phase correction method, CLESP, for NMR spectra based on DISPA circle is described in this paper. The phase angles of peaks are determined from the slope of the line connecting two peak points with equal data point density on each side of the peak on the complex plane. The calculated phase angles of the peaks are then used to extract the zero-order and first-order phase correction for the full spectrum by linear regression. In addition to the advantages of being non-iterative, fast, accurate, straightforward, easy to implement, and applicable to partial peaks, CLESP is robust with respect to noise, baseline distortion, peak overlaps, and poor digitization of NMR signals. CLESP algorithm has been successfully implemented in ECNMR , a home-made NMR data-processing software.

Key words: NMR, automatic phase correction, CLESP, DISPA

中图分类号:

O482.53

王超, 黄颖颖, 杨光. 核磁共振谱图自动相位校正新方法——等密度点连线法[J]. 波谱学杂志, 2004, 21(4): 445-457.

WANG Chao, HUANG Ying-Ying, YANG Guang. AUTOMATIC PHASE CORRECTION FOR NMR SPECTRA-CONNECTING LINE OF EQUALLY SPACED POINTS(CLESP)[J]. Chinese Journal of Magnetic Resonance, 2004, 21(4): 445-457.

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