Diagnostic performance of attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy for detecting osteoarthritis and rheumatoid arthritis from blood serum

IF 4.3 2区 化学 Q1 SPECTROSCOPY
Minna Mannerkorpi , Shuvashis Das Gupta , Lassi Rieppo , Simo Saarakkala
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引用次数: 0

Abstract

Osteoarthritis (OA) and rheumatoid arthritis (RA) are the two most common rheumatic diseases worldwide, causing pain and disability. Both conditions are highly heterogeneous, and their onset occurs insidiously with non-specific symptoms, so they are not always distinguishable from other arthritis during the initial stages. This makes early diagnosis difficult and resource-demanding in clinical environments. Here, we estimated its diagnostic performance in classifying ATR-FTIR spectra obtained from serum samples from OA patients, RA patients, and healthy controls. Altogether, 334 serum samples were obtained from 100 OA patients, 134 RA patients, and 100 healthy controls. The infrared spectral acquisition was performed on air-dried 1 µl of serum with a diamond-ATR-FTIR spectrometer. Machine learning models combining Partial Least Squares Discriminant Analysis (PLS-DA) and Support Vector Machine (SVM) were trained to binary classify preprocessed ATR-FTIR spectra as follows: controls vs. OA, controls vs. RA, and OA vs. RA. For a separated test dataset and the validation dataset, the overall model performance was better in classifying OA and RA patients, followed by the RA and controls, and lastly, between OA and controls, with corresponding AUC-ROC values: 0.72 (0.05; standard deviation for 100 iterations), 0.67 (0.04; standard deviation for 100 iterations), and 0.61 (0.06; standard deviation for 100 iterations) (test dataset) and 0.87 (0.02; standard deviation for 100 iterations), 0.87 (0.02; standard deviation for 100 iterations), 0.70 (0.07; standard deviation for 100 iterations) (validation dataset). In conclusion, this study reports robust binary classifier models to differentiate the two most common arthritic diseases from blood serum, showing the potential of ATR-FTIR as an effective aid in arthritic disease classification.

Abstract Image

衰减全反射傅里叶变换红外光谱(ATR-FTIR)检测血清骨关节炎和类风湿关节炎的诊断性能
骨关节炎(OA)和类风湿性关节炎(RA)是世界上最常见的两种风湿性疾病,引起疼痛和残疾。这两种情况都是高度异质性的,它们的发病是隐性的,伴有非特异性症状,因此在初始阶段它们并不总是与其他关节炎区分开来。这使得临床环境中的早期诊断变得困难和需要资源。在这里,我们估计了它在分类OA患者、RA患者和健康对照者血清样本中获得的ATR-FTIR光谱的诊断性能。总共从100名OA患者、134名RA患者和100名健康对照中获得334份血清样本。采用金刚石- atr - ftir光谱仪对风干后的1µl血清进行红外光谱采集。结合偏最小二乘判别分析(PLS-DA)和支持向量机(SVM)的机器学习模型进行训练,对预处理后的ATR-FTIR光谱进行如下二值分类:对照与OA,对照与RA, OA与RA。对于分离的测试数据集和验证数据集,模型在OA和RA患者分类方面的总体性能较好,其次是RA和对照组,最后是OA和对照组之间,相应的AUC-ROC值为0.72 (0.05;100次迭代的标准差),0.67 (0.04;100次迭代的标准差)和0.61 (0.06;100次迭代的标准差)(测试数据集)和0.87 (0.02;100次迭代的标准差),0.87 (0.02;100次迭代的标准差),0.70 (0.07;100次迭代的标准偏差)(验证数据集)。总之,本研究报告了稳健的二分类器模型,可从血清中区分两种最常见的关节炎疾病,显示了ATR-FTIR作为关节炎疾病分类的有效辅助工具的潜力。
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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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