Investigation on concentration detection of turbid solution based on hemisphere sample cell and multidimensional spectroscopy

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Abstract

The study developed a hemisphere sample cell and constructed a multidimensional spectroscopy acquisition system to enhance the accuracy of detecting turbid solution with scattering properties. The system simultaneously captures absorption and scattering information from the tested samples. Monte Carlo simulation was employed to model the transmission light intensity distribution data from sample cells of various shapes. It was found that the hemisphere sample cell increases the dimensionality of transmission light intensity information and enables the acquisition of more scattering-related data. Furthermore, 46 samples of intralipid-20% solution with varying concentrations were examined. Models were constructed using partial least squares (PLS) regression with one-dimensional and two-dimensional light intensity distribution data. The results indicate that the model using two-dimensional light intensity distribution data significantly outperforms the model using one-dimensional data, reducing the root mean square error by 39.96% and increasing the correlation coefficient by 0.332%. Experimental results demonstrate that the multidimensional spectroscopic modeling method employing the hemisphere sample cell can significantly enhance the accuracy and speed of detecting chemical composition concentrations in turbid solution.

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基于半球样品池和多维光谱法的浑浊溶液浓度检测研究
该研究开发了一个半球形样品池,并构建了一个多维光谱采集系统,以提高检测具有散射特性的浑浊溶液的准确性。该系统可同时捕获测试样品的吸收和散射信息。采用蒙特卡洛模拟对不同形状样品池的透射光强度分布数据进行建模。结果发现,半球形样品池增加了透射光强度信息的维度,并能获取更多散射相关数据。此外,还研究了 46 种不同浓度的内脂-20%溶液样品。利用偏最小二乘法(PLS)回归法构建了一维和二维光强分布数据模型。结果表明,使用二维光强分布数据的模型明显优于使用一维数据的模型,均方根误差降低了 39.96%,相关系数提高了 0.332%。实验结果表明,采用半球形样品池的多维光谱建模方法可显著提高检测浑浊溶液中化学成分浓度的精度和速度。
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来源期刊
CiteScore
8.40
自引率
11.40%
发文量
1364
审稿时长
40 days
期刊介绍: Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy (SAA) is an interdisciplinary journal which spans from basic to applied aspects of optical spectroscopy in chemistry, medicine, biology, and materials science. The journal publishes original scientific papers that feature high-quality spectroscopic data and analysis. From the broad range of optical spectroscopies, the emphasis is on electronic, vibrational or rotational spectra of molecules, rather than on spectroscopy based on magnetic moments. Criteria for publication in SAA are novelty, uniqueness, and outstanding quality. Routine applications of spectroscopic techniques and computational methods are not appropriate. Topics of particular interest of Spectrochimica Acta Part A include, but are not limited to: Spectroscopy and dynamics of bioanalytical, biomedical, environmental, and atmospheric sciences, Novel experimental techniques or instrumentation for molecular spectroscopy, Novel theoretical and computational methods, Novel applications in photochemistry and photobiology, Novel interpretational approaches as well as advances in data analysis based on electronic or vibrational spectroscopy.
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