Machine learning assisted rapid approach for quantitative prediction of biochemical parameters of blood serum with FTIR spectroscopy

IF 4.3 2区化学 Q1 SPECTROSCOPY Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-10-12 DOI:10.1016/j.saa.2024.125283

引用次数: 0

Abstract

This study develops regression models for predicting blood biochemical data using Fourier-transform infrared spectroscopy (FTIR) analysis. Absorption at specific wavelengths of blood serum is revealed to have strong correlations with biochemical parameters, such as ALT, amylase, AST, protein, bilirubin, Gamma-GT, iron, calcium, uric acid, triglycerides, phosphatase and cholesterol, were shown. The results consistently demonstrate that Random Forest Regression outperforms other models, delivering impressive outcomes for the majority of the analyzed parameters. For some parameters we obtained a coefficient of determination of 0.95 and more (amylase, AST, iron, calcium, protein, uric acid and cholesterol), which makes this approach to be applicable in clinical diagnostics. These findings highlight the potential of FTIR analysis combined with regression models for precise assessment of blood biochemistry.

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利用傅立叶变换红外光谱定量预测血清生化参数的机器学习辅助快速方法

本研究利用傅立叶变换红外光谱（FTIR）分析建立了预测血液生化数据的回归模型。研究显示，血清特定波长的吸收与 ALT、淀粉酶、AST、蛋白质、胆红素、Gamma-GT、铁、钙、尿酸、甘油三酯、磷酸酶和胆固醇等生化参数有很强的相关性。结果一致表明，随机森林回归模型优于其他模型，在大多数分析参数上都取得了令人印象深刻的结果。对于某些参数（淀粉酶、谷草转氨酶、铁、钙、蛋白质、尿酸和胆固醇），我们获得了 0.95 或更高的决定系数，这使得这种方法适用于临床诊断。这些发现凸显了傅立叶变换红外分析与回归模型相结合在精确评估血液生化方面的潜力。

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来源期刊

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 物理-光谱学

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.