TB-SERS analyzer: Analysis tool for tuberculosis prediction based on Raman spectroscopy with machine learning and convolutional neural network

by Jukgarin Eisiri, Chadatan Juntagran, Kanwara Trisakul, Benjawan Kaewseekhao, Noppadon Nuntawong, Chakchai So-In, Kiatichai Faksri

Raman spectroscopy (RS) and surface-enhanced Raman spectroscopy (SERS) are promising technologies that have been applied across various fields, including clinical diagnostics. In the context of tuberculosis (TB) diagnosis, RS/SERS offers significant potential for rapid, non-invasive, and sensitive biomolecular detection. However, no software currently exists that is specifically designed to analyze RS/SERS data for TB diagnosis. Our goal is to develop such a tool by integrating machine learning (ML) and a one-dimensional convolutional neural network (1D-CNN) into a user-friendly graphical user interface (GUI). We introduce TB-SERS Analyzer, a Python-based tool with a GUI for tuberculosis prediction using SERS data. A reference database of 1,000 plasma samples (500 IGRA-positive, 500 IGRA-negative) was established using the interferon-gamma release assay (IGRA). TB-SERS Analyzer allows users to input spectral data and automatically generate TB diagnostic reports. ML and 1D-CNN models were trained and optimized via five-fold stratified cross-validation. We evaluated seven algorithms to identify the most effective method for TB classification. The 1D-CNN model achieved 82.00% sensitivity and 76.00% specificity in the validation set (n = 200). In a blinded external test (n = 20), the model maintained 80.00% sensitivity with 100% specificity. The software comprises four integrated modules: (1) patient data extraction, (2) data preparation, (3) ML and 1D-CNN analysis, and (4) diagnostic report generation. TB-SERS Analyzer demonstrated high efficiency in TB screening, delivering results in under 10 seconds per sample. TB-SERS Analyzer is an effective and accessible tool for TB screening, combining RS/SERS technologies with ML and 1D-CNN models. The software is freely available on GitHub at: https://github.com/jkeisiri/TB-SERS-Analyzer.