A multi-band spectral data fusion method for improving the accuracy of quantitative spectral analysis

IF 3.1 3区 医学 Q2 CHEMISTRY, ANALYTICAL Journal of pharmaceutical and biomedical analysis Pub Date : 2025-02-15 Epub Date: 2024-11-26 DOI:10.1016/j.jpba.2024.116585
Ling Lin , Shuo Wang , Kang Wang , Zhe Zhao , Gang Li
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Abstract

The signal-to-noise ratio of the spectrum is a critical determinant of detection accuracy in compositional analysis utilizing spectroscopy. The spectral data acquired by the spectrometer, while intended to capture essential sample characteristics, is often interspersed with various noise interferences. This contamination can severely disrupt the integrity of measurement outcomes. Therefore, this paper proposes the "multi-band spectral data fusion" method. In order to verify the feasibility of this method, this paper takes blood detection based on dynamic spectroscopy as an example and develops two models for each of the various components in blood. The experimental results show that when compared to modeling the raw spectrum data of the samples directly, the prediction accuracy of the model constructed using the new spectra processed by the multi-band spectral data fusion method suggested in this paper is greater. The correlation coefficient of the hemoglobin prediction set has improved by 13.48 %, and the root mean square error has decreased by 21.00 %. The correlation coefficient of the blood glucose prediction set improved by 4.07 %, and the root mean square error decreased by 12.78 %. The result demonstrates that the proposed method effectively mitigates the impact of random errors without compromising the spectral information content. The approach is not limited to blood component analysis but has potential applications across diverse spectroscopic domains, providing new ideas and methods for improving the accuracy of quantitative spectroscopic analysis.
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一种提高定量光谱分析精度的多波段光谱数据融合方法
在利用光谱学进行成分分析时,光谱的信噪比是决定检测精度的关键因素。光谱仪所获得的光谱数据虽然旨在捕捉样品的基本特征,但往往夹杂着各种噪声干扰。这种污染会严重破坏测量结果的完整性。为此,本文提出了“多波段光谱数据融合”方法。为了验证该方法的可行性,本文以基于动态光谱的血液检测为例,针对血液中的各种成分分别建立了两个模型。实验结果表明,与直接对样品的原始光谱数据进行建模相比,本文提出的多波段光谱数据融合方法处理后的新光谱所构建的模型预测精度更高。血红蛋白预测集相关系数提高了13.48 %,均方根误差降低了21.00 %。血糖预测集相关系数提高4.07 %,均方根误差降低12.78 %。结果表明,该方法在不影响光谱信息含量的前提下,有效地减轻了随机误差的影响。该方法不仅局限于血液成分分析,而且在不同的光谱领域具有潜在的应用前景,为提高定量光谱分析的准确性提供了新的思路和方法。
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来源期刊
CiteScore
6.70
自引率
5.90%
发文量
588
审稿时长
37 days
期刊介绍: This journal is an international medium directed towards the needs of academic, clinical, government and industrial analysis by publishing original research reports and critical reviews on pharmaceutical and biomedical analysis. It covers the interdisciplinary aspects of analysis in the pharmaceutical, biomedical and clinical sciences, including developments in analytical methodology, instrumentation, computation and interpretation. Submissions on novel applications focusing on drug purity and stability studies, pharmacokinetics, therapeutic monitoring, metabolic profiling; drug-related aspects of analytical biochemistry and forensic toxicology; quality assurance in the pharmaceutical industry are also welcome. Studies from areas of well established and poorly selective methods, such as UV-VIS spectrophotometry (including derivative and multi-wavelength measurements), basic electroanalytical (potentiometric, polarographic and voltammetric) methods, fluorimetry, flow-injection analysis, etc. are accepted for publication in exceptional cases only, if a unique and substantial advantage over presently known systems is demonstrated. The same applies to the assay of simple drug formulations by any kind of methods and the determination of drugs in biological samples based merely on spiked samples. Drug purity/stability studies should contain information on the structure elucidation of the impurities/degradants.
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