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,
{"title":"A New Approach for Chagas Disease Screening Using Serum Infrared Spectroscopy and Machine Learning Algorithms","authors":"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, ","doi":"10.1021/acsinfecdis.5c00377","DOIUrl":null,"url":null,"abstract":"<p >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.</p>","PeriodicalId":17,"journal":{"name":"ACS Infectious Diseases","volume":"11 9","pages":"2515–2522"},"PeriodicalIF":3.8000,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acsinfecdis.5c00377","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"ACS Infectious Diseases","FirstCategoryId":"3","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acsinfecdis.5c00377","RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MEDICINAL","Score":null,"Total":0}
引用次数: 0
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.
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.