Selective Detection of Fungal and Bacterial Glycans with Galactofuranose (Galf) Residues by Surface-Enhanced Raman Scattering and Machine Learning Methods

TL;DR

This study uses SERS and machine learning to detect specific sugar structures in fungi and bacteria that are absent in humans, offering a potential diagnostic tool for infections.

Contribution

The first use of SERS and machine learning to distinguish glycans containing galactofuranose (Galf) residues from fungal and bacterial sources.

Findings

SERS combined with PCA, CIE, and logistic regression successfully identified Galf-containing glycans.

Machine learning models reliably distinguished glycan structures with and without Galf residues.

The approach complements traditional methods by highlighting key spectral features linked to Galf presence.

Abstract

Specific monosaccharide residue, β-D-galactofuranose (Galf) featuring a five-membered ring structure, is found in the glycans of fungi and bacteria, but is normally absent in healthy mammals and humans. In this study, synthetic oligosaccharides mimicking bacterial and fungal glycans were investigated by SERS (Surface-Enhanced Raman Scattering) techniques for the first time to distinguish between different types of glycan chains. SERS spectra of oligosaccharides related to fungal α-(1→2)-mannan, β-(1→3)-glucan, β-(1→6)-glucan, galactomannan of Aspergillus, galactan I of Klebsiella pneumoniae, and diheteroglycan of Enterococcus faecalis were measured. To analyze the spectra, a number of machine learning methods were used that complemented each other: principal component analysis (PCA), confidence interval estimation (CIE), and logistic regression with L1 regularization. Each of the methods has shown own effectiveness in analyzing spectra. Namely, PCA allows the visualization of the divergence of spectra in the principal component space, CIE visualizes the degree of overlap of spectra through confidence interval analysis, and logistic regression allows researchers to build a model for determining the belonging of the analyte to a given class of carbohydrate structures. Additionally, the methods complement each other, allowing the determination of important features representing the main differences in the spectra containing and not containing Galf residue. The developed mathematical models enabled the reliable identification of Galf residues within glycan compositions. Given the high sensitivity of SERS, this spectroscopic technique serves as a promising basis for developing diagnostic test systems aimed at detecting biomarkers of fungal and bacterial infections.

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