Ling Lin , Shuo Wang , Kang Wang , Zhe Zhao , Gang Li
{"title":"A multi-band spectral data fusion method for improving the accuracy of quantitative spectral analysis","authors":"Ling Lin , Shuo Wang , Kang Wang , Zhe Zhao , Gang Li","doi":"10.1016/j.jpba.2024.116585","DOIUrl":null,"url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":16685,"journal":{"name":"Journal of pharmaceutical and biomedical analysis","volume":"254 ","pages":"Article 116585"},"PeriodicalIF":3.1000,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of pharmaceutical and biomedical analysis","FirstCategoryId":"3","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0731708524006277","RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, ANALYTICAL","Score":null,"Total":0}
引用次数: 0
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.
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.