A New Approach for Chagas Disease Screening Using Serum Infrared Spectroscopy and Machine Learning Algorithms

IF 3.8 2区 医学 Q2 CHEMISTRY, MEDICINAL
Matthews Martins, Ângelo Antônio Oliveira Silva, Felipe Silva Santos de Jesus, Emily Ferreira Santos, Daniel Dias Sampaio, Wanderson Romão, Fred Luciano Neves Santos* and Valerio G. Barauna, 
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Abstract

Chagas disease (CD) affects an estimated 6–7 million people worldwide, predominantly in Latin America. However, migration has expanded its geographic reach. Diagnosing chronic CD is challenging due to low parasitemia and the limitations of existing serological assays. This study evaluates the diagnostic potential of attenuated total reflectance Fourier-transform infrared (ATR-FTIR) spectroscopy combined with machine learning (ML). A total of 100 serum samples (49 CD-positive, 51 negative controls) were analyzed using ATR-FTIR spectroscopy under two conditions: (i) dry analysis (air-dried samples) and (ii) wet analysis (direct serum analysis). Spectral data were processed using ML algorithms, including logistic regression (LR), partial least-squares discriminant analysis (PLS-DA), random forest (RF), and extreme gradient boosting (XGBoost) for sample classification. The best-performing models were LR for dry data set (accuracy and F1-score: 93%) and XGBoost for the wet data set (accuracy and F1-score: 87%). The area under the receiver operating characteristic (ROC) curve (AUC) was 0.99 and 0.92 for the dry and wet data sets, respectively. The robustness and reliability of the model were confirmed through permutation tests. These results demonstrate that ATR-FTIR spectroscopy combined with ML is a promising diagnostic tool for CD. Despite the study’s limited sample size, results suggest this approach could serve as a cost-effective alternative to conventional serological assays, particularly in resource- constrained settings. Further validation with larger data sets and diverse control groups is essential to assess its specificity and clinical applicability. If successful, this method could significantly enhance early diagnosis and improve disease managements strategies for CD.

利用血清红外光谱和机器学习算法筛查恰加斯病的新方法
恰加斯病影响全世界约600万至700万人,主要在拉丁美洲。然而,移民扩大了其地理范围。由于低寄生虫血症和现有血清学分析的局限性,诊断慢性乳糜泻具有挑战性。本研究评估了衰减全反射傅里叶变换红外(ATR-FTIR)光谱结合机器学习(ML)的诊断潜力。采用ATR-FTIR光谱对100份血清样本(49份cd阳性对照,51份阴性对照)在两种条件下进行分析:(i)干分析(风干样本)和(ii)湿分析(直接血清分析)。光谱数据使用ML算法进行处理,包括逻辑回归(LR)、偏最小二乘判别分析(PLS-DA)、随机森林(RF)和极端梯度增强(XGBoost)进行样本分类。表现最好的模型是用于干燥数据集的LR(精度和f1评分:93%)和用于潮湿数据集的XGBoost(精度和f1评分:87%)。干、湿数据集的受试者工作特征曲线下面积(AUC)分别为0.99和0.92。通过置换检验验证了模型的稳健性和可靠性。这些结果表明,ATR-FTIR光谱结合ML是一种很有前途的CD诊断工具。尽管该研究的样本量有限,但结果表明,这种方法可以作为传统血清学分析的一种具有成本效益的替代方法,特别是在资源有限的情况下。进一步验证更大的数据集和不同的对照组是必要的,以评估其特异性和临床适用性。如果成功,该方法可以显著提高乳糜泻的早期诊断和改善疾病管理策略。
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来源期刊
ACS Infectious Diseases
ACS Infectious Diseases CHEMISTRY, MEDICINALINFECTIOUS DISEASES&nb-INFECTIOUS DISEASES
CiteScore
9.70
自引率
3.80%
发文量
213
期刊介绍: ACS Infectious Diseases will be the first journal to highlight chemistry and its role in this multidisciplinary and collaborative research area. The journal will cover a diverse array of topics including, but not limited to: * Discovery and development of new antimicrobial agents — identified through target- or phenotypic-based approaches as well as compounds that induce synergy with antimicrobials. * Characterization and validation of drug target or pathways — use of single target and genome-wide knockdown and knockouts, biochemical studies, structural biology, new technologies to facilitate characterization and prioritization of potential drug targets. * Mechanism of drug resistance — fundamental research that advances our understanding of resistance; strategies to prevent resistance. * Mechanisms of action — use of genetic, metabolomic, and activity- and affinity-based protein profiling to elucidate the mechanism of action of clinical and experimental antimicrobial agents. * Host-pathogen interactions — tools for studying host-pathogen interactions, cellular biochemistry of hosts and pathogens, and molecular interactions of pathogens with host microbiota. * Small molecule vaccine adjuvants for infectious disease. * Viral and bacterial biochemistry and molecular biology.
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