基于经验模态分解及<i>t</i>检验的X射线衍射谱噪声去除方法研究

引用本文: 凌梦旋, 卢素敏, 孙浩, 刘丹, 卞希慧. 基于经验模态分解及t检验的X射线衍射谱噪声去除方法研究[J]. 分析化学, 2023, 51(3): 445-453. doi: 10.19756/j.issn.0253-3820.221534 shu

Citation: LING Meng-Xuan, LU Su-Min, SUN Hao, LIU Dan, BIAN Xi-Hui. X-ray Diffraction Spectral Denoising Based on Empirical Mode Decomposition and t-Test[J]. Chinese Journal of Analytical Chemistry, 2023, 51(3): 445-453. doi: 10.19756/j.issn.0253-3820.221534 shu

基于经验模态分解及t检验的X射线衍射谱噪声去除方法研究

凌梦旋 ^1, ,
卢素敏 ^1, ,
孙浩 ^1, ,
刘丹 ^1, ,
卞希慧 ^{1,2,
,}

1.
天津工业大学化学工程与技术学院, 天津 300387;
2.
山东大学国家药品监督管理局药物制剂技术研究与评价重点实验室, 济南 250012

通讯作者: 卞希慧,E-mail:bianxihui@163.com

基金项目:
国家药品监督管理局药物制剂技术研究与评价重点实验室开放课题项目(No.2022TREDP04)和天津市科技计划项目(No.21ZYJDJC00100)资助。

摘要: X射线衍射(X-ray diffraction,XRD)技术因其能够快速分析材料成分、材料内部原子或分子结构形态等优点而被广泛应用于分析测试领域。然而,由于仪器振动和电磁干扰等因素的影响,X射线衍射仪测得的XRD谱噪声较大。本研究引入经验模态分解(Empirical mode decomposition,EMD)结合t检验的方法对XRD谱进行去噪。首先,采用EMD将XRD谱分解,得到一系列频率不同的固有模态函数(Intrinsic modefunctions,IMFs)分量。高频的IMFs分量代表噪声,低频的IMFs分量代表有用信息。但是,噪声和有用信息有时难以区分。因此,本研究引入统计学t检验的方法判断IMFs分量均值与零之间的显著性差异,将无显著性差异的分量删除,并重构有显著性差异的分量,得到去噪后的XRD谱,通过一个仿真XRD谱和两个实测XRD谱验证本方法的可行性。结果表明,与Savitzky-Golay (SG)平滑相比,EMD结合t检验的方法能够有效去除XRD谱中的噪声。

关键词:

English

X-ray Diffraction Spectral Denoising Based on Empirical Mode Decomposition and t-Test

1.
School of Chemical Engineering and Technology, Tiangong University, Tianjin 300387, China;
2.
National Medical Products Administration Key Laboratory for Technology Research and Evaluation of Drug Products, Shandong University, Jinan 250012, China

Corresponding author: BIAN Xi-Hui, bianxihui@163.com

Received Date: 30 October 2022
Revised Date: 03 February 2023
Fund Project:
Supported by the Open Projects Fund of National Medical Products Administration Key Laboratory for Technology Research and Evaluation of Drug Products (No. 2022TREDP04) and the Tianjin Science and Technology Program (No. 21ZYJDJC00100).

Abstract: X-ray diffraction (XRD) has been widely used in the field of analytical chemistry because it can quickly analyze the composition of materials and the structure and morphology of atoms or molecules inside materials. However, due to the influence of instrument vibration, electromagnetic interference and other factors, the XRD spectrum measured by X-ray diffractometer is extremely noisy. Therefore, in this study, empirical mode decomposition (EMD) combined with t-test was introduced for XRD spectral denoising. Firstly, the XRD spectrum was decomposed by EMD to obtain a series of intrinsic mode function (IMF) components. The high frequency components represented noise and the low frequency components represented useful information. However, sometimes the noise was indistinguishable from useful information. Therefore, the statistical t-test method was introduced in this study to determine the significant difference between the mean of IMFs and zero. Finally, the components with no significant difference were deleted, and the components with significant difference were reconstructed to obtain denosied XRD spectrum. The feasibility of this method was verified by a simulated XRD spectrum and two measured XRD spectrum. The results showed that EMD combined with t-test could effectively remove the noise in XRD spectrum in comparison with Savitzky-Golay (SG) smoothing.

Key words:

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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

基于经验模态分解及t检验的X射线衍射谱噪声去除方法研究

通讯作者: 卞希慧,E-mail:bianxihui@163.com

English

X-ray Diffraction Spectral Denoising Based on Empirical Mode Decomposition and t-Test

Corresponding author: BIAN Xi-Hui, bianxihui@163.com

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

基于经验模态分解及t检验的X射线衍射谱噪声去除方法研究

通讯作者: 卞希慧,E-mail:bianxihui@163.com

English

X-ray Diffraction Spectral Denoising Based on Empirical Mode Decomposition and t-Test

Corresponding author: BIAN Xi-Hui, bianxihui@163.com

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

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CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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